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Information card for entry 4319153
Preview
| Coordinates | 4319153.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Cp~2~W(dsit), AsF~6~ |
|---|---|
| Chemical name | [2,3-diselenato-4,5-dithiole-2-thione]bis[h-cyclopentadienyl] tungsten[V], hexafluoroarsenate |
| Formula | C13 H10 As F6 S3 Se2 W |
| Calculated formula | C13 H10 As F6 S3 Se2 W |
| SMILES | [W]123456789([Se]C%10SC(=S)SC=%10[Se]1)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]9[cH]8[cH]7[cH]61.[As](F)(F)(F)(F)(F)[F-] |
| Title of publication | A Density Functional Study of the Highly Adaptable Molecular Structure of Mo(V) and W(V) Dithiolene Complexes: From Three-Dimensional Antiferromagnet to Spin Ladder |
| Authors of publication | Benoît Domercq; Claude Coulon; Marc Fourmigué |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2001 |
| Journal volume | 40 |
| Pages of publication | 371 - 378 |
| a | 6.8442 ± 0.0007 Å |
| b | 15.9923 ± 0.0013 Å |
| c | 17.6594 ± 0.0016 Å |
| α | 90° |
| β | 90.934 ± 0.011° |
| γ | 90° |
| Cell volume | 1932.6 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0405 |
| Residual factor for significantly intense reflections | 0.0245 |
| Weighted residual factors for significantly intense reflections | 0.0416 |
| Weighted residual factors for all reflections included in the refinement | 0.0437 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.873 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179271 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/91. |
4319153.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4319153.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4319153.cif |
| 15885 | 2011-03-19 | ../uploads/cif-deposit/cod/cif Adding structures of 4319153 via cif-deposit CGI script. |
4319153.cif |
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